methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate

C32H32N4O5S — CID 134372646

IUPACmethyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(Oc4cc5c(cc4OC)CCN[C@]5(C)CC(=O)Nc4nccs4)cn3)cc2)CC1
InChIInChI=1S/C32H32N4O5S/c1-31(18-28(37)36-30-33-14-15-42-30)24-17-27(26(39-2)16-21(24)10-13-35-31)41-23-8-9-25(34-19-23)20-4-6-22(7-5-20)32(11-12-32)29(38)40-3/h4-9,14-17,19,35H,10-13,18H2,1-3H3,(H,33,36,37)/t31-/m1/s1
InChIKeyGXAWPWPFIAAZQC-WJOKGBTCSA-N
MW584.70 g/mol
LogP5.60
Rot. Bonds9

About methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 134372646) has the molecular formula C32H32N4O5S and a molecular weight of 584.70 g/mol. Its IUPAC name is methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
PubChem CID134372646
Molecular FormulaC32H32N4O5S
Molecular Weight584.70 g/mol
Exact Mass584.21
IUPAC Namemethyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3ccc(Oc4cc5c(cc4OC)CCN[C@]5(C)CC(=O)Nc4nccs4)cn3)cc2)CC1
InChIInChI=1S/C32H32N4O5S/c1-31(18-28(37)36-30-33-14-15-42-30)24-17-27(26(39-2)16-21(24)10-13-35-31)41-23-8-9-25(34-19-23)20-4-6-22(7-5-20)32(11-12-32)29(38)40-3/h4-9,14-17,19,35H,10-13,18H2,1-3H3,(H,33,36,37)/t31-/m1/s1
InChIKeyGXAWPWPFIAAZQC-WJOKGBTCSA-N
XLogP5.60
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate (CID 134372646) is methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3ccc(Oc4cc5c(cc4OC)CCN[C@]5(C)CC(=O)Nc4nccs4)cn3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is GXAWPWPFIAAZQC-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H32N4O5S/c1-31(18-28(37)36-30-33-14-15-42-30)24-17-27(26(39-2)16-21(24)10-13-35-31)41-23-8-9-25(34-19-23)20-4-6-22(7-5-20)32(11-12-32)29(38)40-3/h4-9,14-17,19,35H,10-13,18H2,1-3H3,(H,33,36,37)/t31-/m1/s1.
What are the key properties of methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[5-[[(1R)-6-methoxy-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-pyridinyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 134372646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).